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	hartrees
Energy at 0K	-207.480474
Energy at 298.15K
HF Energy	-206.817440
Nuclear repulsion energy	103.363353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3167	13.64
2	A'	3063	3063	45.79
3	A'	2321	2321	1199.33
4	A'	1505	1505	1.84
5	A'	1473	1473	12.07
6	A'	1451	1451	40.17
7	A'	1155	1155	26.35
8	A'	899	899	27.67
9	A'	662	662	30.21
10	A'	178	178	20.18
11	A"	3139	3139	18.67
12	A"	1505	1505	5.72
13	A"	1132	1132	0.54
14	A"	602	602	21.18
15	A"	53	53	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	1.406	1.010	0.000
N2	0.000	0.627	0.000
C3	-0.586	-0.438	0.000
O4	-1.277	-1.397	0.000
H5	1.464	2.106	0.000
H6	1.914	0.626	0.899
H7	1.914	0.626	-0.899

	C1	N2	C3	O4	H5	H6	H7
C1		1.4573	2.4627	3.6037	1.0976	1.1011	1.1011
N2	1.4573		1.2154	2.3923	2.0813	2.1144	2.1144
C3	2.4627	1.2154		1.1813	3.2673	2.8619	2.8619
O4	3.6037	2.3923	1.1813		4.4473	3.8831	3.8831
H5	1.0976	2.0813	3.2673	4.4473		1.7884	1.7884
H6	1.1011	2.1144	2.8619	3.8831	1.7884		1.7972
H7	1.1011	2.1144	2.8619	3.8831	1.7884	1.7972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	134.067	N2	C1	H5	108.274
N2	C1	H6	110.701	N2	C1	H7	110.701
N2	C3	O4	173.067	H5	C1	H6	108.859
H5	C1	H7	108.859	H6	C1	H7	109.399

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)